5-[5-(trifluoromethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 777173
• 分子式: C15H13F3N2
• 平均质量: 278.2723296
• 单一同位素质量: 278.10308309
• SMILES: C(c1cnc(c2c3c(CNCC3)ccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)c1cccc2c1CCNC2)(F)F
• InChI: InChI=1S/C15H13F3N2/c16-15(17,18)11-4-5-14(20-9-11)13-3-1-2-10-8-19-7-6-12(10)13/h1-5,9,19H,6-8H2
• InChIKey: NPAVFEDISAWTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(trifluoromethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-[5-(trifluoromethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 5-[5-(trifluoromethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.110533684
• LogD (pH = 7.4): 1.2999483
• Log P: 3.264735
• 摩尔折射率: 71.1966 cm^3
• 极化性: 27.539503 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.95
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 1